#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:50:35 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/89/4348953.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4348953
loop_
_publ_author_name
'DeMott, Jessica C.'
'Dekarske, John R.'
'McCulloch, Billy J.'
'Ozerov, Oleg V.'
_publ_section_title
;
 Cyclometallation of the NNN pincer ligand in complexes of platinum
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              912
_journal_paper_doi               10.1039/C5QI00102A
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety
'2(C34 H36 N3 O Pt), 2(C H F3 O3 S), 2(C F3 O3 S), C6 H5 F'
_chemical_formula_sum            'C78 H79 F13 N6 O14 Pt2 S4'
_chemical_formula_weight         2089.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-16 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.276(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.069(4)
_cell_length_b                   14.583(2)
_cell_length_c                   26.542(6)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.34
_cell_volume                     8857(3)
_computing_cell_refinement       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_data_collection       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT v8.18c (Bruker AXS, 2008)'
_computing_molecular_graphics    'shelXle rev 647 (Hubschle et al, 2011)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            50853
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.434
_diffrn_reflns_theta_min         2.188
_exptl_absorpt_coefficient_mu    3.338
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         10085
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0425P)²+26.3426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8512
_reflns_number_total             10085
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5qi00102a2.cif
_cod_data_source_block           NNN-Pt-OH2-OTf-HOTF-C6H5F
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4348953
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.303
_shelx_estimated_absorpt_t_max   0.652
_computing_refinement_gui        'shelXle rev 647 (Hubschle et al, 2011)'
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1_1 S 0.37372(6) 1.02652(8) 0.34229(5) 0.0491(3) Uani 1 1 d D . . . .
O1_1 O 0.39461(17) 0.9839(3) 0.29964(13) 0.0623(9) Uani 1 1 d D . . . .
O2_1 O 0.38611(19) 1.1212(2) 0.35029(15) 0.0777(12) Uani 1 1 d D . . . .
O3_1 O 0.31420(16) 1.0013(3) 0.34753(19) 0.0838(15) Uani 1 1 d D . . . .
H3O_1 H 0.2942 1.0489 0.3499 0.126 Uiso 1 1 calc DR U . . .
C1_1 C 0.4160(4) 0.9703(5) 0.3961(2) 0.084(2) Uani 1 1 d D . . . .
F1_1 F 0.3989(2) 1.0008(4) 0.43919(14) 0.1211(16) Uani 1 1 d D . . . .
F2_1 F 0.4084(3) 0.8811(3) 0.39399(16) 0.144(2) Uani 1 1 d D . . . .
F3_1 F 0.4714(2) 0.9879(5) 0.39720(19) 0.150(2) Uani 1 1 d D . . . .
S1_2 S 0.1844(5) 1.0783(11) 0.3816(3) 0.0572(9) Uani 0.647(7) 1 d D . P A 3
O1_2 O 0.2480(5) 1.0997(10) 0.3941(4) 0.107(5) Uani 0.647(7) 1 d D . P A 3
O2_2 O 0.1516(11) 1.159(2) 0.3713(12) 0.112(3) Uani 0.647(7) 1 d D . P A 3
O3_2 O 0.1745(15) 1.004(2) 0.3474(8) 0.0705(17) Uani 0.647(7) 1 d D . P A 3
C1_2 C 0.1655(5) 1.0392(8) 0.4419(4) 0.081(3) Uani 0.647(7) 1 d D . P A 3
F1_2 F 0.1077(4) 1.0240(8) 0.4358(4) 0.145(4) Uani 0.647(7) 1 d D . P A 3
F2_2 F 0.1939(7) 0.9655(7) 0.4560(4) 0.159(5) Uani 0.647(7) 1 d D . P A 3
F3_2 F 0.1754(4) 1.1006(7) 0.4771(3) 0.125(3) Uani 0.647(7) 1 d D . P A 3
S1_3 S 0.1858(10) 1.085(2) 0.3738(6) 0.0572(9) Uani 0.353(7) 1 d D . P A 4
O1_3 O 0.2450(11) 1.117(2) 0.3667(8) 0.107(5) Uani 0.353(7) 1 d D . P A 4
O2_3 O 0.145(2) 1.157(4) 0.370(2) 0.112(3) Uani 0.353(7) 1 d D . P A 4
O3_3 O 0.170(3) 1.002(4) 0.3477(14) 0.0705(17) Uani 0.353(7) 1 d D . P A 4
C1_3 C 0.1957(8) 1.0562(12) 0.4408(6) 0.081(3) Uani 0.353(7) 1 d D . P A 4
F1_3 F 0.1463(11) 1.0133(18) 0.4486(9) 0.145(4) Uani 0.353(7) 1 d D . P A 4
F2_3 F 0.2387(10) 0.9970(14) 0.4496(7) 0.159(5) Uani 0.353(7) 1 d D . P A 4
F3_3 F 0.2057(8) 1.1321(13) 0.4661(6) 0.125(3) Uani 0.353(7) 1 d D . P A 4
C35 C 0.2637(2) 0.7854(4) 0.2066(2) 0.0697(15) Uani 1 1 d . . . . .
H35 H 0.2733 0.8102 0.1756 0.084 Uiso 0.5 1 calc R U P B 1
F1 F 0.2785(5) 0.8148(6) 0.1658(3) 0.130(4) Uani 0.5 1 d . . P C 2
C36 C 0.2517(2) 0.6928(4) 0.2088(2) 0.0671(14) Uani 1 1 d . . . . .
H36 H 0.2532 0.6546 0.1799 0.080 Uiso 1 1 calc R U . . .
C37 C 0.2623(2) 0.8426(3) 0.2467(2) 0.0572(12) Uani 1 1 d . . . . .
H37 H 0.2709 0.9060 0.2438 0.069 Uiso 1 1 calc R U . . .
C1 C 0.53921(15) 0.9461(2) 0.09166(13) 0.0272(7) Uani 1 1 d . . . . .
Pt1 Pt 0.43962(2) 0.96010(2) 0.15162(2) 0.02374(5) Uani 1 1 d . . . . .
O1 O 0.38200(11) 0.92352(18) 0.20289(10) 0.0314(5) Uani 1 1 d D . . . .
H1OA H 0.384(2) 0.947(3) 0.2319(10) 0.047 Uiso 1 1 d D U . . .
H1OB H 0.3705(19) 0.8710(16) 0.2036(16) 0.047 Uiso 1 1 d D U . . .
N1 N 0.49150(12) 0.9948(2) 0.10286(10) 0.0257(6) Uani 1 1 d . . . . .
N2 N 0.48824(12) 0.84730(19) 0.17121(11) 0.0268(6) Uani 1 1 d . . . . .
N3 N 0.38965(12) 1.0712(2) 0.13355(11) 0.0274(6) Uani 1 1 d . . . . .
C34 C 0.28604(19) 0.9797(3) 0.08664(16) 0.0436(10) Uani 1 1 d . . . . .
H34A H 0.2952 1.0194 0.0589 0.065 Uiso 1 1 calc R U . . .
H34B H 0.2475 0.9518 0.0774 0.065 Uiso 1 1 calc R U . . .
H34C H 0.3157 0.9315 0.0926 0.065 Uiso 1 1 calc R U . . .
C33 C 0.17995(18) 1.0994(4) 0.22755(18) 0.0518(11) Uani 1 1 d . . . . .
H33A H 0.1465 1.1120 0.2019 0.078 Uiso 1 1 calc R U . . .
H33B H 0.1839 1.1487 0.2528 0.078 Uiso 1 1 calc R U . . .
H33C H 0.1739 1.0410 0.2444 0.078 Uiso 1 1 calc R U . . .
C32 C 0.39160(17) 1.1780(3) 0.22411(16) 0.0399(9) Uani 1 1 d . . . . .
H32A H 0.4241 1.1341 0.2274 0.060 Uiso 1 1 calc R U . . .
H32B H 0.3861 1.2016 0.2577 0.060 Uiso 1 1 calc R U . . .
H32C H 0.4005 1.2289 0.2023 0.060 Uiso 1 1 calc R U . . .
C31 C 0.28562(16) 1.0362(2) 0.13438(15) 0.0325(8) Uani 1 1 d . . . . .
C30 C 0.23534(16) 1.0442(3) 0.15766(15) 0.0340(8) Uani 1 1 d . . . . .
H30 H 0.2005 1.0151 0.1427 0.041 Uiso 1 1 calc R U . . .
C29 C 0.23465(16) 1.0939(3) 0.20231(15) 0.0350(8) Uani 1 1 d . . . . .
C28 C 0.28565(16) 1.1367(2) 0.22326(15) 0.0347(8) Uani 1 1 d . . . . .
H28 H 0.2855 1.1710 0.2537 0.042 Uiso 1 1 calc R U . . .
C27 C 0.33704(15) 1.1311(2) 0.20107(14) 0.0314(7) Uani 1 1 d . . . . .
C26 C 0.33578(15) 1.0808(2) 0.15654(13) 0.0282(7) Uani 1 1 d . . . . .
C25 C 0.4164(3) 0.6893(4) 0.14263(18) 0.0668(15) Uani 1 1 d . . . . .
H25A H 0.4070 0.7447 0.1224 0.100 Uiso 1 1 calc R U . . .
H25B H 0.3822 0.6489 0.1398 0.100 Uiso 1 1 calc R U . . .
H25C H 0.4490 0.6572 0.1301 0.100 Uiso 1 1 calc R U . . .
C24 C 0.4014(2) 0.6374(4) 0.32804(19) 0.0612(14) Uani 1 1 d . . . . .
H24A H 0.3587 0.6381 0.3207 0.092 Uiso 1 1 calc R U . . .
H24B H 0.4133 0.6661 0.3611 0.092 Uiso 1 1 calc R U . . .
H24C H 0.4154 0.5739 0.3287 0.092 Uiso 1 1 calc R U . . .
C23 C 0.52433(17) 0.8981(3) 0.27539(15) 0.0405(9) Uani 1 1 d . . . . .
H23A H 0.5610 0.8910 0.2608 0.061 Uiso 1 1 calc R U . . .
H23B H 0.5327 0.9029 0.3124 0.061 Uiso 1 1 calc R U . . .
H23C H 0.5043 0.9539 0.2619 0.061 Uiso 1 1 calc R U . . .
C22 C 0.43340(18) 0.7156(3) 0.19778(15) 0.0394(9) Uani 1 1 d . . . . .
C21 C 0.41301(18) 0.6657(3) 0.23648(17) 0.0435(9) Uani 1 1 d . . . . .
H21 H 0.3887 0.6140 0.2282 0.052 Uiso 1 1 calc R U . . .
C20 C 0.42748(16) 0.6900(3) 0.28715(16) 0.0412(10) Uani 1 1 d . . . . .
C19 C 0.46420(16) 0.7641(3) 0.29906(14) 0.0374(9) Uani 1 1 d . . . . .
H19 H 0.4749 0.7797 0.3337 0.045 Uiso 1 1 calc R U . . .
C18 C 0.48597(15) 0.8165(3) 0.26177(14) 0.0311(7) Uani 1 1 d . . . . .
C17 C 0.46994(15) 0.7905(2) 0.21132(13) 0.0284(7) Uani 1 1 d . . . . .
C16 C 0.5059(2) 1.3112(3) -0.01807(17) 0.0503(11) Uani 1 1 d . . . . .
H16A H 0.4845 1.3015 -0.0520 0.075 Uiso 1 1 calc R U . . .
H16B H 0.5472 1.3223 -0.0210 0.075 Uiso 1 1 calc R U . . .
H16C H 0.4896 1.3643 -0.0022 0.075 Uiso 1 1 calc R U . . .
C15 C 0.39969(15) 1.1388(2) 0.10355(13) 0.0312(7) Uani 1 1 d . . . . .
H15 H 0.3726 1.1882 0.1005 0.037 Uiso 1 1 calc R U . . .
C14 C 0.53450(15) 1.0771(3) 0.04403(13) 0.0299(7) Uani 1 1 d . . . . .
C13 C 0.53908(17) 1.1534(3) 0.01344(13) 0.0346(8) Uani 1 1 d . . . . .
H13 H 0.5689 1.1558 -0.0082 0.042 Uiso 1 1 calc R U . . .
C12 C 0.50021(18) 1.2267(3) 0.01425(14) 0.0377(9) Uani 1 1 d . . . . .
C11 C 0.45531(18) 1.2214(3) 0.04419(14) 0.0375(8) Uani 1 1 d . . . . .
H11 H 0.4286 1.2711 0.0440 0.045 Uiso 1 1 calc R U . . .
C10 C 0.44799(15) 1.1444(2) 0.07507(13) 0.0303(7) Uani 1 1 d . . . . .
C9 C 0.48883(15) 1.0735(2) 0.07484(12) 0.0273(7) Uani 1 1 d . . . . .
C8 C 0.68873(18) 0.8230(3) 0.03776(18) 0.0489(11) Uani 1 1 d . . . . .
H8A H 0.6854 0.7564 0.0409 0.073 Uiso 1 1 calc R U . . .
H8B H 0.7247 0.8440 0.0581 0.073 Uiso 1 1 calc R U . . .
H8C H 0.6898 0.8393 0.0021 0.073 Uiso 1 1 calc R U . . .
C7 C 0.53350(15) 0.8177(2) 0.15142(13) 0.0292(7) Uani 1 1 d . . . . .
H7 H 0.5505 0.7615 0.1640 0.035 Uiso 1 1 calc R U . . .
C6 C 0.56755(15) 0.9931(3) 0.05471(13) 0.0297(7) Uani 1 1 d . . . . .
C5 C 0.61638(17) 0.9532(3) 0.03782(14) 0.0346(8) Uani 1 1 d . . . . .
H5 H 0.6359 0.9839 0.0133 0.042 Uiso 1 1 calc R U . . .
C4 C 0.63672(16) 0.8685(3) 0.05665(14) 0.0354(8) Uani 1 1 d . . . . .
C3 C 0.60927(15) 0.8247(3) 0.09371(14) 0.0325(8) Uani 1 1 d . . . . .
H3 H 0.6242 0.7677 0.1069 0.039 Uiso 1 1 calc R U . . .
C2 C 0.55970(14) 0.8629(2) 0.11226(12) 0.0278(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2_1 S1_1 O1_1 117.4(2) . .
O2_1 S1_1 O3_1 114.1(2) . .
O1_1 S1_1 O3_1 112.7(2) . .
O2_1 S1_1 C1_1 104.1(3) . .
O1_1 S1_1 C1_1 103.0(3) . .
O3_1 S1_1 C1_1 103.4(3) . .
S1_1 O3_1 H3O_1 109.5 . .
F3_1 C1_1 F2_1 108.8(7) . .
F3_1 C1_1 F1_1 108.2(6) . .
F2_1 C1_1 F1_1 108.4(6) . .
F3_1 C1_1 S1_1 110.9(5) . .
F2_1 C1_1 S1_1 110.9(5) . .
F1_1 C1_1 S1_1 109.6(5) . .
O3_2 S1_2 O2_2 118.3(11) . .
O3_2 S1_2 O1_2 112.2(10) . .
O2_2 S1_2 O1_2 110.9(11) . .
O3_2 S1_2 C1_2 106.9(9) . .
O2_2 S1_2 C1_2 104.7(10) . .
O1_2 S1_2 C1_2 102.1(7) . .
F2_2 C1_2 F3_2 109.4(10) . .
F2_2 C1_2 F1_2 111.0(11) . .
F3_2 C1_2 F1_2 106.4(10) . .
F2_2 C1_2 S1_2 110.5(9) . .
F3_2 C1_2 S1_2 112.4(9) . .
F1_2 C1_2 S1_2 107.0(8) . .
O2_3 S1_3 O3_3 118.4(19) . .
O2_3 S1_3 O1_3 111.9(18) . .
O3_3 S1_3 O1_3 113.2(18) . .
O2_3 S1_3 C1_3 103.7(17) . .
O3_3 S1_3 C1_3 106.2(17) . .
O1_3 S1_3 C1_3 101.2(12) . .
F3_3 C1_3 F2_3 112.8(17) . .
F3_3 C1_3 F1_3 114.7(18) . .
F2_3 C1_3 F1_3 107.6(18) . .
F3_3 C1_3 S1_3 107.6(15) . .
F2_3 C1_3 S1_3 108.9(14) . .
F1_3 C1_3 S1_3 104.7(15) . .
F1 C35 C37 120.3(7) . .
F1 C35 C36 116.7(7) . .
C37 C35 C36 122.9(6) . .
C37 C35 H35 118.5 . .
C36 C35 H35 118.5 . .
C37 C36 C35 118.5(5) 7_565 .
C37 C36 H36 120.8 7_565 .
C35 C36 H36 120.8 . .
C35 C37 C36 118.6(5) . 7_565
C35 C37 H37 120.7 . .
C36 C37 H37 120.7 7_565 .
N1 C1 C2 127.4(3) . .
N1 C1 C6 110.6(3) . .
C2 C1 C6 122.0(3) . .
N1 Pt1 N3 90.82(12) . .
N1 Pt1 N2 90.84(12) . .
N3 Pt1 N2 178.35(11) . .
N1 Pt1 O1 178.63(11) . .
N3 Pt1 O1 88.18(11) . .
N2 Pt1 O1 90.16(10) . .
Pt1 O1 H1OA 121(3) . .
Pt1 O1 H1OB 120(3) . .
H1OA O1 H1OB 110(4) . .
C9 N1 C1 107.4(3) . .
C9 N1 Pt1 126.5(2) . .
C1 N1 Pt1 126.1(2) . .
C7 N2 C17 115.4(3) . .
C7 N2 Pt1 127.9(2) . .
C17 N2 Pt1 116.7(2) . .
C15 N3 C26 114.2(3) . .
C15 N3 Pt1 127.8(2) . .
C26 N3 Pt1 118.0(2) . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C29 C33 H33A 109.5 . .
C29 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C29 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C27 C32 H32A 109.5 . .
C27 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C27 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C31 C26 118.0(4) . .
C30 C31 C34 120.9(3) . .
C26 C31 C34 121.0(3) . .
C31 C30 C29 121.6(4) . .
C31 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
C28 C29 C30 118.4(3) . .
C28 C29 C33 121.0(4) . .
C30 C29 C33 120.6(4) . .
C29 C28 C27 122.0(4) . .
C29 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
C26 C27 C28 117.7(3) . .
C26 C27 C32 121.1(3) . .
C28 C27 C32 121.3(3) . .
C27 C26 C31 122.2(3) . .
C27 C26 N3 118.6(3) . .
C31 C26 N3 119.1(3) . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C18 C23 H23A 109.5 . .
C18 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C18 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C22 C17 117.9(4) . .
C21 C22 C25 120.7(4) . .
C17 C22 C25 121.3(3) . .
C22 C21 C20 121.3(4) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C19 C20 C21 119.0(3) . .
C19 C20 C24 121.3(4) . .
C21 C20 C24 119.7(4) . .
C20 C19 C18 122.1(4) . .
C20 C19 H19 119.0 . .
C18 C19 H19 119.0 . .
C19 C18 C17 117.2(3) . .
C19 C18 C23 121.3(3) . .
C17 C18 C23 121.6(3) . .
C18 C17 C22 122.4(3) . .
C18 C17 N2 118.8(3) . .
C22 C17 N2 118.6(3) . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N3 C15 C10 125.3(3) . .
N3 C15 H15 117.4 . .
C10 C15 H15 117.4 . .
C13 C14 C9 119.0(3) . .
C13 C14 C6 135.5(3) . .
C9 C14 C6 105.5(3) . .
C14 C13 C12 120.5(3) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C11 C12 C13 119.6(3) . .
C11 C12 C16 119.6(4) . .
C13 C12 C16 120.8(4) . .
C12 C11 C10 122.0(4) . .
C12 C11 H11 119.0 . .
C10 C11 H11 119.0 . .
C9 C10 C11 117.1(3) . .
C9 C10 C15 122.1(3) . .
C11 C10 C15 120.8(3) . .
N1 C9 C10 127.1(3) . .
N1 C9 C14 111.2(3) . .
C10 C9 C14 121.7(3) . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 C7 C2 125.2(3) . .
N2 C7 H7 117.4 . .
C2 C7 H7 117.4 . .
C5 C6 C1 118.8(3) . .
C5 C6 C14 135.8(3) . .
C1 C6 C14 105.4(3) . .
C4 C5 C6 120.4(3) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C4 C3 119.9(3) . .
C5 C4 C8 121.1(3) . .
C3 C4 C8 119.0(4) . .
C4 C3 C2 121.7(4) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C1 C2 C3 117.1(3) . .
C1 C2 C7 122.4(3) . .
C3 C2 C7 120.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1_1 O2_1 1.420(4) .
S1_1 O1_1 1.428(3) .
S1_1 O3_1 1.445(4) .
S1_1 C1_1 1.820(7) .
O3_1 H3O_1 0.8400 .
C1_1 F3_1 1.300(8) .
C1_1 F2_1 1.313(7) .
C1_1 F1_1 1.332(7) .
S1_2 O3_2 1.410(8) .
S1_2 O2_2 1.411(9) .
S1_2 O1_2 1.496(8) .
S1_2 C1_2 1.804(11) .
C1_2 F2_2 1.287(11) .
C1_2 F3_2 1.292(10) .
C1_2 F1_2 1.342(12) .
S1_3 O2_3 1.413(13) .
S1_3 O3_3 1.413(13) .
S1_3 O1_3 1.479(13) .
S1_3 C1_3 1.813(15) .
C1_3 F3_3 1.299(15) .
C1_3 F2_3 1.314(15) .
C1_3 F1_3 1.338(15) .
C35 F1 1.252(9) .
C35 C37 1.356(8) .
C35 C36 1.381(8) .
C35 H35 0.9500 .
C36 C37 1.367(8) 7_565
C36 H36 0.9500 .
C37 C36 1.367(8) 7_565
C37 H37 0.9500 .
C1 N1 1.373(4) .
C1 C2 1.389(5) .
C1 C6 1.422(5) .
Pt1 N1 1.938(3) .
Pt1 N3 2.012(3) .
Pt1 N2 2.021(3) .
Pt1 O1 2.088(2) .
O1 H1OA 0.836(19) .
O1 H1OB 0.811(18) .
N1 C9 1.365(4) .
N2 C7 1.300(4) .
N2 C17 1.453(4) .
N3 C15 1.306(4) .
N3 C26 1.459(4) .
C34 C31 1.512(6) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C33 C29 1.504(5) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C32 C27 1.493(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C31 C30 1.387(5) .
C31 C26 1.391(5) .
C30 C29 1.390(6) .
C30 H30 0.9500 .
C29 C28 1.385(5) .
C28 C27 1.391(5) .
C28 H28 0.9500 .
C27 C26 1.389(5) .
C25 C22 1.516(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C24 C20 1.515(5) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C23 C18 1.500(5) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C22 C21 1.388(5) .
C22 C17 1.399(5) .
C21 C20 1.390(6) .
C21 H21 0.9500 .
C20 C19 1.384(6) .
C19 C18 1.394(5) .
C19 H19 0.9500 .
C18 C17 1.396(5) .
C16 C12 1.516(5) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C15 C10 1.426(5) .
C15 H15 0.9500 .
C14 C13 1.390(5) .
C14 C9 1.414(5) .
C14 C6 1.451(6) .
C13 C12 1.397(6) .
C13 H13 0.9500 .
C12 C11 1.385(5) .
C11 C10 1.413(5) .
C11 H11 0.9500 .
C10 C9 1.400(5) .
C8 C4 1.511(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C7 C2 1.428(5) .
C7 H7 0.9500 .
C6 C5 1.392(5) .
C5 C4 1.391(6) .
C5 H5 0.9500 .
C4 C3 1.391(5) .
C3 C2 1.415(5) .
C3 H3 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3_1 H3O_1 O1_2 0.84 1.84 2.530(13) 138.6
O3_1 H3O_1 O1_3 0.84 1.61 2.42(3) 160.4
O1 H1OA O1_1 0.836(19) 1.86(2) 2.695(4) 172(5)
O1 H1OB F1 0.811(18) 2.38(4) 2.931(10) 126(4)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O2_1 S1_1 C1_1 F3_1 -59.5(5) .
O1_1 S1_1 C1_1 F3_1 63.5(5) .
O3_1 S1_1 C1_1 F3_1 -179.0(5) .
O2_1 S1_1 C1_1 F2_1 179.5(5) .
O1_1 S1_1 C1_1 F2_1 -57.5(6) .
O3_1 S1_1 C1_1 F2_1 60.0(5) .
O2_1 S1_1 C1_1 F1_1 59.9(6) .
O1_1 S1_1 C1_1 F1_1 -177.1(5) .
O3_1 S1_1 C1_1 F1_1 -59.7(6) .
O3_2 S1_2 C1_2 F2_2 54.7(18) .
O2_2 S1_2 C1_2 F2_2 -179.0(17) .
O1_2 S1_2 C1_2 F2_2 -63.3(14) .
O3_2 S1_2 C1_2 F3_2 177.2(16) .
O2_2 S1_2 C1_2 F3_2 -56.4(17) .
O1_2 S1_2 C1_2 F3_2 59.3(13) .
O3_2 S1_2 C1_2 F1_2 -66.3(16) .
O2_2 S1_2 C1_2 F1_2 60.0(16) .
O1_2 S1_2 C1_2 F1_2 175.7(11) .
O2_3 S1_3 C1_3 F3_3 -50(3) .
O3_3 S1_3 C1_3 F3_3 -175(3) .
O1_3 S1_3 C1_3 F3_3 67(2) .
O2_3 S1_3 C1_3 F2_3 -172(3) .
O3_3 S1_3 C1_3 F2_3 62(3) .
O1_3 S1_3 C1_3 F2_3 -56(2) .
O2_3 S1_3 C1_3 F1_3 73(3) .
O3_3 S1_3 C1_3 F1_3 -52(3) .
O1_3 S1_3 C1_3 F1_3 -171(2) .
F1 C35 C36 C37 177.4(8) 7_565
C37 C35 C36 C37 0.2(10) 7_565
F1 C35 C37 C36 -177.3(8) 7_565
C36 C35 C37 C36 -0.2(10) 7_565
C2 C1 N1 C9 178.2(3) .
C6 C1 N1 C9 -1.3(4) .
C2 C1 N1 Pt1 0.6(5) .
C6 C1 N1 Pt1 -179.0(2) .
C26 C31 C30 C29 -1.1(5) .
C34 C31 C30 C29 178.2(4) .
C31 C30 C29 C28 0.7(5) .
C31 C30 C29 C33 -178.3(4) .
C30 C29 C28 C27 -0.3(5) .
C33 C29 C28 C27 178.8(4) .
C29 C28 C27 C26 0.2(5) .
C29 C28 C27 C32 179.9(4) .
C28 C27 C26 C31 -0.6(5) .
C32 C27 C26 C31 179.8(3) .
C28 C27 C26 N3 -177.9(3) .
C32 C27 C26 N3 2.4(5) .
C30 C31 C26 C27 1.0(5) .
C34 C31 C26 C27 -178.3(4) .
C30 C31 C26 N3 178.3(3) .
C34 C31 C26 N3 -1.0(5) .
C15 N3 C26 C27 -85.5(4) .
Pt1 N3 C26 C27 93.6(3) .
C15 N3 C26 C31 97.1(4) .
Pt1 N3 C26 C31 -83.8(3) .
C17 C22 C21 C20 1.0(6) .
C25 C22 C21 C20 -178.9(4) .
C22 C21 C20 C19 -1.7(6) .
C22 C21 C20 C24 176.3(4) .
C21 C20 C19 C18 1.6(6) .
C24 C20 C19 C18 -176.3(4) .
C20 C19 C18 C17 -1.0(5) .
C20 C19 C18 C23 178.2(3) .
C19 C18 C17 C22 0.3(5) .
C23 C18 C17 C22 -178.9(4) .
C19 C18 C17 N2 175.6(3) .
C23 C18 C17 N2 -3.6(5) .
C21 C22 C17 C18 -0.3(6) .
C25 C22 C17 C18 179.6(4) .
C21 C22 C17 N2 -175.6(3) .
C25 C22 C17 N2 4.3(6) .
C7 N2 C17 C18 100.3(4) .
Pt1 N2 C17 C18 -81.2(3) .
C7 N2 C17 C22 -84.2(4) .
Pt1 N2 C17 C22 94.3(3) .
C26 N3 C15 C10 -177.5(3) .
Pt1 N3 C15 C10 3.5(5) .
C9 C14 C13 C12 1.9(5) .
C6 C14 C13 C12 -176.5(4) .
C14 C13 C12 C11 -2.7(6) .
C14 C13 C12 C16 178.5(4) .
C13 C12 C11 C10 1.3(6) .
C16 C12 C11 C10 -179.9(4) .
C12 C11 C10 C9 1.0(5) .
C12 C11 C10 C15 -176.8(4) .
N3 C15 C10 C9 3.2(6) .
N3 C15 C10 C11 -179.1(3) .
C1 N1 C9 C10 -178.4(3) .
Pt1 N1 C9 C10 -0.8(5) .
C1 N1 C9 C14 0.9(4) .
Pt1 N1 C9 C14 178.6(2) .
C11 C10 C9 N1 177.5(3) .
C15 C10 C9 N1 -4.7(6) .
C11 C10 C9 C14 -1.8(5) .
C15 C10 C9 C14 176.0(3) .
C13 C14 C9 N1 -179.0(3) .
C6 C14 C9 N1 -0.2(4) .
C13 C14 C9 C10 0.4(5) .
C6 C14 C9 C10 179.2(3) .
C17 N2 C7 C2 -178.9(3) .
Pt1 N2 C7 C2 2.9(5) .
N1 C1 C6 C5 -178.8(3) .
C2 C1 C6 C5 1.7(5) .
N1 C1 C6 C14 1.2(4) .
C2 C1 C6 C14 -178.4(3) .
C13 C14 C6 C5 -2.1(7) .
C9 C14 C6 C5 179.3(4) .
C13 C14 C6 C1 177.9(4) .
C9 C14 C6 C1 -0.6(4) .
C1 C6 C5 C4 0.3(5) .
C14 C6 C5 C4 -179.6(4) .
C6 C5 C4 C3 -2.0(5) .
C6 C5 C4 C8 178.4(4) .
C5 C4 C3 C2 1.6(6) .
C8 C4 C3 C2 -178.8(3) .
N1 C1 C2 C3 178.5(3) .
C6 C1 C2 C3 -2.0(5) .
N1 C1 C2 C7 -3.1(6) .
C6 C1 C2 C7 176.4(3) .
C4 C3 C2 C1 0.4(5) .
C4 C3 C2 C7 -178.1(3) .
N2 C7 C2 C1 1.2(5) .
N2 C7 C2 C3 179.6(3) .
